6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline

C28H25N2O+ — CID 166050938

IUPAC6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline
SMILES[2H]C1(c2cccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)CCc2cnccc2C1
InChIInChI=1S/C28H25N2O/c1-18-9-12-24-23-7-5-6-22(20-10-11-21-17-29-14-13-19(21)16-20)27(23)31-28(24)26(18)25-8-3-4-15-30(25)2/h3-9,12-15,17,20H,10-11,16H2,1-2H3/q+1/i20D
InChIKeyQYOADTDHHXGDPT-YVHRXSIGSA-N
MW406.53 g/mol
LogP6.05
Rot. Bonds2

About 6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline

6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline (PubChem CID 166050938) has the molecular formula C28H25N2O+ and a molecular weight of 406.53 g/mol. Its IUPAC name is 6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline.

Molecular Properties

Compound Name6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline
PubChem CID166050938
Molecular FormulaC28H25N2O+
Molecular Weight406.53 g/mol
Exact Mass406.20
IUPAC Name6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline
SMILES[2H]C1(c2cccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)CCc2cnccc2C1
InChIInChI=1S/C28H25N2O/c1-18-9-12-24-23-7-5-6-22(20-10-11-21-17-29-14-13-19(21)16-20)27(23)31-28(24)26(18)25-8-3-4-15-30(25)2/h3-9,12-15,17,20H,10-11,16H2,1-2H3/q+1/i20D
InChIKeyQYOADTDHHXGDPT-YVHRXSIGSA-N
XLogP6.05
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051479
2-[7-fluoro-3-methyl-6-(3-naphthalen-1-ylcyclopentyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037597
2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051531
17-methyl-18-(1-methylpyridin-1-ium-2-yl)-9,9-bis(trideuteriomethyl)-20-oxa-6-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 155648886
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-[6-[4-(1-deuteriocyclopentyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052022
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
1-methyl-2-[3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethyl-2-benzosilol-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051592

Frequently Asked Questions

What is the IUPAC name of 6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline?
The IUPAC name of 6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline (CID 166050938) is 6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline.
What is the SMILES notation for 6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline?
The canonical SMILES for 6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline is [2H]C1(c2cccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)CCc2cnccc2C1.
What is the InChIKey of 6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline?
The InChIKey is QYOADTDHHXGDPT-YVHRXSIGSA-N. The full InChI is InChI=1S/C28H25N2O/c1-18-9-12-24-23-7-5-6-22(20-10-11-21-17-29-14-13-19(21)16-20)27(23)31-28(24)26(18)25-8-3-4-15-30(25)2/h3-9,12-15,17,20H,10-11,16H2,1-2H3/q+1/i20D.
What are the key properties of 6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline?
6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline has a molecular weight of 406.53 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-6-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-7,8-dihydro-5H-isoquinoline is sourced from PubChem (CID 166050938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).